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2-Methyl-3-oxoisoindoline-4-carboxamide

E3L051854
Internal ID: BDB051854
Activity data available Local docking-ready structure
Dock with P09874
Structure
/e3_file/ligand_db/generated/BDB051854/BDB051854.sdf
Basic Properties
Compound ID
E3L051854
Internal ID
BDB051854
Molecular formula
C10H10N2O2
Molecular weight
190.202000
Exact mass
190.074228
XLogP
0.3711
TPSA
63.4000
HBA / HBD
2 / 1
Rotatable bonds
1
Heavy atoms / rings
14 / 2
Activity summary
Ki unknown 123.00000000 nM
1 activity record(s) imported
InChIKey
QOVRDWMLHZBTCW-UHFFFAOYSA-N
SMILES
CN1Cc2cccc(C(N)=O)c2C1=O
Aliases
BDBM50309912 (preferred) 2-Methyl-3-oxoisoindoline-4-carboxamide (source_name) BDBM50309912 (source_id)
E3 Relation
E3 UniProt Gene / protein Relation type Ligand role Direct Functional Docking Source Evidence
P09874 PARP1;ADPRT;PPOL
Poly [ADP-ribose] polymerase 1		 reported_binder bindingdb_reported Yes No low BindingDB:BDBM50309912 medium
; target=Poly [ADP-ribose] polymerase 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50309912 Open - 10.1016/j.bmcl.2009.12.042 PMID: 20045315
PubChem CID24937582 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CN1Cc2cccc(C(N)=O)c2C1=O keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB051854/BDB051854.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB051854/BDB051854.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB051854/BDB051854.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB051854/BDB051854.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB051854/BDB051854.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Poly [ADP-ribose] polymerase 1
P09874
E3 ligase component 		BindingDB:BDBM50309912 Ki 123 nM Moderate DOI: 10.1016/j.bmcl.2009.12.042
PMID: 20045315 		1